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CeEr(TlTe2)2

Alexandria ALEX

Alex-ID: agm041978778 · Space group: P2/m (#10)

Basic Information

Formula
CeEr(TlTe2)2
Alex-ID
agm041978778
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
288.17
ų
Cell a
7.8174
Å
Cell b
4.5045
Å
Cell c
8.5833
Å
α angle
90.00
°
β angle
107.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeEr(TlTe2)2
Ce
1.00 · 12.5%
Er
1.00 · 12.5%
Tl
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-1.0151
eV/atom
Corrected total energy
-35.9166
eV
Raw total energy
-35.9166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.9372
Total magnetisation
1.0024
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

CeTlTe2 ErTlTe2

Computed at

2024-12-12 08:36:12

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm041978778).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm041978778
data_agm041978778
_cell_length_a     7.81739
_cell_length_b     4.50454
_cell_length_c     8.58326
_cell_angle_alpha  90.00000
_cell_angle_beta   107.55506
_cell_angle_gamma  90.00000
_cell_volume       288.17235
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.27152 0.50000 0.78705 1.00000
  Te2 Te 0.72848 0.50000 0.21295 1.00000
  Te3 Te 0.24834 0.00000 0.21732 1.00000
  Te4 Te 0.75166 0.00000 0.78268 1.00000
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